Summary

IMPPAT Phytochemical identifier: IMPHY012480

Phytochemical name: Oxopurpureine

Synonymous chemical names:
oxopurpureine

External chemical identifiers:
CID:284998, ChEMBL:CHEMBL456295

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Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(OC)c(c4c3c(C(=O)c2cc1OC)ncc4)OC

InChI:
InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3

InChIKey:
AZTLZBDEFBJZQG-UHFFFAOYSA-N

DeepSMILES:
COccc-ccOC))cOC))ccc6cC=O)c%10cc%14OC))))))ncc6))))))OC

Functional groups:
cC(c)=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2cccc3ccnc1c23

Scaffold Graph/Node level:
OC1C2CCCCC2C2CCCC3CCNC1C32

Scaffold Graph level:
CC1C2CCCCC2C2CCCC3CCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.019

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Chemical structure download